GENERAL INFO

Title: 000274108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H14O7
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1447.70808546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3416 8.7900 0.1564 12.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8191 -198.3981 -164.0700 -16.6519 7.1191 -1.6650

JOB |

Energies

Energy Value Units
SCF Done: -1447.70802681 Eh
Zero-point correction 0.318354 Eh
Thermal correction to Energy 0.343730 Eh
Thermal correction to Enthalpy 0.344674 Eh
Thermal correction to Gibbs Free Energy 0.263395 Eh
Sum of electronic and zero-point Energies -1447.389672 Eh
Sum of electronic and thermal Energies -1447.364297 Eh
Sum of electronic and thermal Enthalpies -1447.363352 Eh
Sum of electronic and thermal Free Energies -1447.444632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.7571 5.0670 -2.3425 12.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1591 -181.6229 -167.1852 21.2018 -0.6483 10.2565

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